methyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate

C6H7F2N3O2 — CID 107344737

IUPACmethyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C(F)F)cc1N
InChIInChI=1S/C6H7F2N3O2/c1-13-5(12)4-3(9)2-11(10-4)6(7)8/h2,6H,9H2,1H3
InChIKeyNIDNZBIVWSNHNT-UHFFFAOYSA-N
MW191.14 g/mol
LogP0.65
Rot. Bonds2

About methyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate

methyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate (PubChem CID 107344737) has the molecular formula C6H7F2N3O2 and a molecular weight of 191.14 g/mol. Its IUPAC name is methyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate
PubChem CID107344737
Molecular FormulaC6H7F2N3O2
Molecular Weight191.14 g/mol
Exact Mass191.05
IUPAC Namemethyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C(F)F)cc1N
InChIInChI=1S/C6H7F2N3O2/c1-13-5(12)4-3(9)2-11(10-4)6(7)8/h2,6H,9H2,1H3
InChIKeyNIDNZBIVWSNHNT-UHFFFAOYSA-N
XLogP0.65
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate (CID 107344737) is methyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate is COC(=O)c1nn(C(F)F)cc1N.
What is the InChIKey of methyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate?
The InChIKey is NIDNZBIVWSNHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O2/c1-13-5(12)4-3(9)2-11(10-4)6(7)8/h2,6H,9H2,1H3.
What are the key properties of methyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate?
methyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate has a molecular weight of 191.14 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(difluoromethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 107344737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).